NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
429802 |
2jn5   |
15095 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jn5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 36.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 24.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 42.355
_Stereo_assign_list.Total_e_high_states 139.981
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 MET QB 17 no 70.0 62.1 0.535 0.862 0.327 5 3 yes 1.427 2 8
1 1 MET QG 16 no 30.0 2.4 0.007 0.309 0.302 5 3 no 0.672 0 7
1 2 ASP QB 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 VAL QG 2 no 100.0 92.7 14.916 16.086 1.171 10 5 yes 1.033 1 2
1 4 PHE QB 9 yes 100.0 100.0 1.044 1.044 0.000 6 2 no 0.000 0 0
1 4 PHE QD 4 yes 100.0 96.4 27.973 29.005 1.032 9 6 no 0.000 0 0
1 4 PHE QE 15 yes 100.0 100.0 8.692 8.693 0.001 5 3 no 0.049 0 0
1 5 MET QB 3 yes 100.0 50.2 20.036 39.938 19.902 10 8 no 0.784 0 2
1 5 MET QG 6 yes 90.0 90.7 0.301 0.332 0.031 7 5 no 0.555 0 1
1 6 LYS QB 21 no 60.0 46.8 2.193 4.687 2.494 3 2 yes 2.842 6 8
1 6 LYS QD 23 no 60.0 60.1 0.349 0.582 0.232 2 0 no 0.821 0 4
1 6 LYS QE 24 no 70.0 56.0 2.889 5.158 2.269 2 1 yes 1.410 8 14
1 6 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 8 LEU QB 12 no 100.0 100.0 0.626 0.626 0.000 6 3 no 0.000 0 0
1 8 LEU QD 1 no 100.0 49.0 11.324 23.091 11.767 11 7 no 0.784 0 1
1 9 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 10 LYS QD 8 no 60.0 46.1 0.750 1.629 0.879 6 2 yes 1.497 6 12
1 10 LYS QE 14 no 50.0 5.8 0.062 1.068 1.006 5 3 yes 1.413 5 7
1 10 LYS QG 11 no 70.0 56.5 0.391 0.692 0.301 6 3 no 0.032 0 0
1 12 LYS QB 13 yes 100.0 100.0 0.179 0.179 0.000 5 2 no 0.000 0 0
1 12 LYS QD 10 yes 100.0 100.0 1.575 1.575 0.000 6 3 no 0.018 0 0
1 12 LYS QE 7 yes 100.0 47.0 0.231 0.491 0.260 6 2 no 0.059 0 0
1 12 LYS QG 5 yes 100.0 90.3 3.552 3.934 0.382 8 4 no 0.059 0 0
stop_
save_
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